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CAS Num: 000124-11-8
SMILES : C(=C)CCCCCCC
CHEM : 1-Nonene
MOL FOR: C9 H18
MOL WT : 126.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.62
Log Kow (Exper. database match) = 5.15
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 141.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.89 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 785 (Mean VP of Antoine & Grain methods)
MP (exp database): -81.3 deg C
BP (exp database): 146.9 deg C
VP (exp database): 5.40E+00 mm Hg (7.20E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.104
log Kow used: 5.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.12 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2916 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.39E-001 atm-m3/mole (8.50E+004 Pa-m3/mole)
Group Method: 1.51E+000 atm-m3/mole (1.53E+005 Pa-m3/mole)
Exper Database: 7.99E-01 atm-m3/mole (8.10E+004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.862E-001 atm-m3/mole (8.979E+004 Pa-m3/mole)
VP: 5.89 mm Hg (source: MPBPVP)
WS: 1.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.15 (exp database)
Log Kaw used: 1.514 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.636
Log Koa (experimental database): 3.830
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7959
Biowin2 (Non-Linear Model) : 0.9552
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2185 (weeks )
Biowin4 (Primary Survey Model) : 3.9347 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6520
Biowin6 (MITI Non-Linear Model): 0.8268
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3742
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7714
BioHC Half-Life (days) : 5.9071
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 720 Pa (5.4 mm Hg)
Log Koa (Exp database): 3.830
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-009
Octanol/air (Koa) model: 1.66E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.5E-007
Mackay model : 3.33E-007
Octanol/air (Koa) model: 1.33E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.4171 E-12 cm3/molecule-sec
Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.729 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.42E-007 (Junge-Pankow, Mackay avg)
1.33E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 796 L/kg (MCI method)
Log Koc: 2.901 (MCI method)
Koc : 2.946E+004 L/kg (Kow method)
Log Koc: 4.469 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.065 (BCF = 1161 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4429 days (HL = 2.773 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.079 (BCF = 1200)
Log BAF Arnot-Gobas method (upper trophic) = 3.110 (BAF = 1289)
log Kow used: 5.15 (expkow database)
Volatilization from Water:
Henry LC: 0.799 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.147 hours
Half-Life from Model Lake : 106.7 hours (4.447 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.77 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 51.22 percent
Total to Air: 48.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.5 5.63 1000
Water 85.4 360 1000
Soil 3.65 720 1000
Sediment 2.46 3.24e+003 0
Persistence Time: 72.2 hr